![ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate structure](/static/products/4764/476441-91-5.webp)
ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
TL;DR: ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate (CAS 476441-91-5) is a chemical compound with molecular formula C24H29BrN4O3S and molecular weight 532.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Also Known As: ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate, F0528-1835, ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate, ethyl {[5-{[(1-adamantylcarbonyl)amino]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]thio}acetate, ethyl 2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
| Molecular Formula | C24H29BrN4O3S |
|---|---|
| Molecular Weight | 532.11 g/mol |
| LogP | 4.5176 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 532.1144 |
| Heavy Atoms | 33 |
| Complexity | 1003.54614 |
Chemical Identifiers
| CAS Number | 476441-91-5 |
|---|---|
| SMILES | CCOC(=O)CSC1=NN=C(N1C2=CC=C(C=C2)Br)CNC(=O)C34CC5CC(C3)CC(C5)C4 |
Product Overview
ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate (CAS 476441-91-5), with molecular formula C24H29BrN4O3S and molecular weight 532.11 g/mol. IUPAC: ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
Chemical Property Profile of ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
Property Insights of ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
The XLogP value of 4.5176 indicates that ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 86.11 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate. Following Lipinski's Rule of Five, ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The CAS number of ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate is 476441-91-5.
What is the molecular formula of ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The molecular formula of ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate is C24H29BrN4O3S.
What is the molecular weight of ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The molecular weight of ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate is 532.11 g/mol.
Where can I buy ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate?
You can request a quote for ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-(4-bromophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.